Material Details

Final Magnetic Moment

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering

FM

Formation Energy / Atom

-1.689 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom

0.006 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density

Decomposes To

Band Gap

3.191 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin

R3c [167]

Hall

-R 3 2"c

Point Group

3m

Crystal System

trigonal

Band Structure

Density of States

Warning!
Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

Select radiation source:

Cu

Ag

Mo

Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all
sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent
absorption site in the structure.

Download FEFF Input parameters.

Warning:
These results are intended to be semi-quantitative in that corrections,
such as edge shifts and Debye-Waller damping, have not been included.

Energy Corrections

MPRelaxSet Potcar Correction

Checks that POTCARs are valid within a pre-defined input set. This
ensures that calculations performed using different InputSets are not
compared against each other.
Entry.parameters must contain a "potcar_symbols" key that is a list of
all POTCARs used in the run. Again, using the example of an Fe2O3 run
using Materials Project parameters, this would look like
entry.parameters["potcar_symbols"] = ['PAW_PBE Fe_pv 06Sep2000',
'PAW_PBE O 08Apr2002'].

MP Gas Correction

Correct gas energies to obtain the right formation energies. Note that
this depends on calculations being run within the same input set.

MP Anion Correction

Correct anion energies to obtain the right formation energies. Note that
this depends on calculations being run within the same input set.

MP Advanced Correction

This class implements the GGA/GGA+U mixing scheme, which allows mixing of
entries. Entry.parameters must contain a "hubbards" key which is a dict
of all non-zero Hubbard U values used in the calculation. For example,
if you ran a Fe2O3 calculation with Materials Project parameters,
this would look like entry.parameters["hubbards"] = {"Fe": 5.3}
If the "hubbards" key is missing, a GGA run is assumed.
It should be noted that ComputedEntries assimilated using the
pymatgen.apps.borg package and obtained via the MaterialsProject REST
interface using the pymatgen.matproj.rest package will automatically have
these fields populated.